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ENAMINE-ZINC06638228

MMsINC code: MMs01688347

Type: Neutral
Formula: C₂₀H₂₃ClN₃O₃+

SMILES:

Clc1ccc(NC(=O)C[NH+](C(C(=O)Nc2ccc(cc2)C(=O)C)C)C)cc1

InChI:

InChI=1/C20H22ClN3O3/c1-13(20(27)23-18-8-4-15(5-9-18)14(2)25)24(3)12-19(26)22-17-10-6-16(21)7-11-17/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1715 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -4.83067	SlogP: 2.023	Reactive groups: 0

Topological Properties
Globularity: 0.0485506	Sterimol/B1: 2.49586	Sterimol/B2: 2.74217	Sterimol/B3: 4.87307
Sterimol/B4: 8.92395	Sterimol/L: 20.7855

Surface and Volume Properties
Accessible surface: 687.605	Positive charged surface: 390.712	Negative charged surface: 296.893	Volume: 375.875
Hydrophobic surface: 538.498	Hydrophilic surface: 149.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01688348
ENAMINE-ZINC06638228